PaRoutes: towards a framework for benchmarking retrosynthesis route predictions
Samuel Genheden, Esben Jannik Bjerrum
Abstract
PaRoutes is a framework benchmarking multi-step retrosynthesis methods. It consists of synthetic routes extracted from the patent literature, stock compounds, as well as scripts to compute route quality and route diversity metrics.
Topics & Concepts
BenchmarkingRetrosynthetic analysisComputer scienceScripting languageQuality (philosophy)BusinessProgramming languageOrganic chemistryTotal synthesisChemistryPhilosophyEpistemologyMarketingMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics